Chemical Properties of Pentafluorobenzoic acid, ethyl ester

InChI

InChI=1S/C9H5F5O2/c1-2-16-9(15)3-4(10)6(12)8(14)7(13)5(3)11/h2H2,1H3

InChI Key

DFUDMSIRGGTHGI-UHFFFAOYSA-N

Formula

C9H5F5O2

SMILES

CCOC(=O)c1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

240.13

Other Names

• Benzoic acid, pentafluoro-, ethyl ester
• Benzoic acid, 2,3,4,5,6-pentafluoro-, ethyl ester
• ethyl perfluorobenzoate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5704		Relay (1.0) Calculated Property
ΔfG°	-1195.26	kJ/mol	Joback Calculated Property
ΔfH°gas	-1115.38	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.93	kJ/mol	Joback Calculated Property
ΔvapH°	62.10	kJ/mol	Relay (1.0) Calculated Property
IE	10.05	eV	NIST
log10WS	-4.85		Relay (1.0) Calculated Property
logPoct/wat	2.559		Crippen Calculated Property
McVol	130.200	ml/mol	McGowan Calculated Property
Pc	2388.85	kPa	Joback Calculated Property
Inp	[1017.00; 1071.00]
Inp	1025.00		NIST
Inp	1032.00		NIST
Inp	1055.00		NIST
Inp	Outlier 1071.00		NIST
Inp	1024.00		NIST
Inp	1017.00		NIST
Inp	1033.00		NIST
Inp	1024.00		NIST
Inp	1025.00		NIST
Ip	[1328.00; 1383.00]
Ip	1343.00		NIST
Ip	1347.00		NIST
Ip	1328.00		NIST
Ip	1381.00		NIST
Ip	1351.00		NIST
Ip	1383.00		NIST
Ip	1381.00		NIST
Tboil	463.59	K	Relay (1.0) Calculated Property
Tc	647.57	K	Relay (1.0) Calculated Property
Tfus	262.44	K	Relay (1.0) Calculated Property
Vc	0.499	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[209.23; 393.38]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			8.81610e+01
Coefficient B			4.86620e-01
Coefficient C			-1.49200e-04
Coefficient D			-3.22000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	209.23	J/mol×K	273.00	Calculated Property
Cp,gas	240.22	J/mol×K	353.78	Calculated Property
Cp,gas	268.81	J/mol×K	434.56	Calculated Property
Cp,gas	294.90	J/mol×K	515.33	Calculated Property
Cp,gas	318.40	J/mol×K	596.11	Calculated Property
Cp,gas	339.20	J/mol×K	676.89	Calculated Property
Cp,gas	357.20	J/mol×K	757.67	Calculated Property
Cp,gas	372.30	J/mol×K	838.44	Calculated Property
Cp,gas	384.39	J/mol×K	919.22	Calculated Property
Cp,gas	393.38	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Pentafluorobenzoic acid, ethyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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